Molecule

ID:5135

General Information
Structure
MolImage
Molecular Formula
C₈H₄Br₃NO₄
Molecular Mass
417.83366
Exact Mass
414.76904361
Charge
0
InChI
InChI=1S/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
InChIKey
KGKQFJKPOZCZLD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Br)c(C(=O)O)c(c(c1Br)N)Br
Isomeric Smiles
C(=O)(c1c(c(N)c(Br)c(C(=O)O)c1Br)Br)O
Calculated Properties
JChem
Acid pKa
2.5533655
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.1942992
LogD (pH = 7.4)
-4.1645093
Log P
2.7657435
Molar Refractivity
68.1392
Polarizability
25.738745
Polar Surface Area
100.62
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.5
LOG S
-4.31
Solubility (Water)
2.06e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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